(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one

C49H92O6Si3 — CID 134845729

About (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one (PubChem CID 134845729) has the molecular formula C49H92O6Si3 and a molecular weight of 861.53 g/mol. Its IUPAC name is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one.

Molecular Properties

• Compound Name: (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
• PubChem CID: 134845729
• Molecular Formula: C49H92O6Si3
• Molecular Weight: 861.53 g/mol
• Exact Mass: 860.62
• IUPAC Name: (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
• SMILES: C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CCCC[C@@H](O[Si](CC)(CC)CC)[C@@H]1C
• InChI: InChI=1S/C49H92O6Si3/c1-18-25-30-40(10)48-42(12)44(54-57(19-2,20-3)21-4)33-28-26-32-39(9)47(55-58(22-5,23-6)24-7)41(11)35-36-43(50)37-45(53-56(16,17)49(13,14)15)38(8)31-27-29-34-46(51)52-48/h18,25,27,29-31,34-36,38-45,47-48,50H,1,19-24,26,28,32-33,37H2,2-17H3/b30-25-,31-27+,34-29-,36-35-/t38-,39+,40+,41+,42+,43-,44-,45+,47-,48+/m1/s1
• InChIKey: BXRASYNNLJLYOP-UGKVVXBFSA-N
• XLogP: 13.99
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.53
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one?

The IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one (CID 134845729) is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one.

What is the SMILES notation for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one?

The canonical SMILES for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CCCC[C@@H](O[Si](CC)(CC)CC)[C@@H]1C.

What is the InChIKey of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one?

The InChIKey is BXRASYNNLJLYOP-UGKVVXBFSA-N. The full InChI is InChI=1S/C49H92O6Si3/c1-18-25-30-40(10)48-42(12)44(54-57(19-2,20-3)21-4)33-28-26-32-39(9)47(55-58(22-5,23-6)24-7)41(11)35-36-43(50)37-45(53-56(16,17)49(13,14)15)38(8)31-27-29-34-46(51)52-48/h18,25,27,29-31,34-36,38-45,47-48,50H,1,19-24,26,28,32-33,37H2,2-17H3/b30-25-,31-27+,34-29-,36-35-/t38-,39+,40+,41+,42+,43-,44-,45+,47-,48+/m1/s1.

What are the key properties of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one?

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one has a molecular weight of 861.53 g/mol, XLogP of 13.99, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one is sourced from PubChem (CID 134845729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).